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Fragment-based shape signature techniques have proven to be powerful tools for computer-aided drug design. They allow scientists to search for target molecules with some similarity to a known active compound. They do not require reference…

Artificial Intelligence · Computer Science 2022-01-05 Thierry Petit , Randy J. Zauhar

Primal-dual interior-point methods solve constrained convex optimization problems to tight tolerances with speed and robustness. Their solutions are also efficiently differentiable with respect to the problem data through the implicit…

Optimization and Control · Mathematics 2026-05-19 Jon Arrizabalaga , Kevin Tracy , Zachary Manchester

Traditionally, clustering algorithms focus on partitioning the data into groups of similar instances. The similarity objective, however, is not sufficient in applications where a fair-representation of the groups in terms of protected…

Machine Learning · Computer Science 2021-11-08 Tai Le Quy , Arjun Roy , Gunnar Friege , Eirini Ntoutsi

In this work, we demonstrate how to apply non-linear cardinality constraints, important for real-world asset management, to quantum portfolio optimization. This enables us to tackle non-convex portfolio optimization problems using quantum…

This work studies the strong duality of non-convex matrix factorization problems: we show that under certain dual conditions, these problems and its dual have the same optimum. This has been well understood for convex optimization, but…

Data Structures and Algorithms · Computer Science 2018-04-26 Maria-Florina Balcan , Yingyu Liang , David P. Woodruff , Hongyang Zhang

What is the minimal information that a robot must retain to achieve its task? To design economical robots, the literature dealing with reduction of combinatorial filters approaches this problem algorithmically. As lossless state compression…

Robotics · Computer Science 2024-10-15 Yulin Zhang , Dylan A. Shell

We develop a first-order accelerated algorithm for a class of constrained bilinear saddle-point problems with applications to network systems. The algorithm is a modified time-varying primal-dual version of an accelerated mirror-descent…

Optimization and Control · Mathematics 2024-10-04 Weijian Li , Xianlin Zeng , Lacra Pavel

It is well known that, under very weak assumptions, multiobjective optimization problems admit $(1+\varepsilon,\dots,1+\varepsilon)$-approximation sets (also called $\varepsilon$-Pareto sets) of polynomial cardinality (in the size of the…

Optimization and Control · Mathematics 2023-05-25 Cristina Bazgan , Arne Herzel , Stefan Ruzika , Clemens Thielen , Daniel Vanderpooten

We present a classical algorithm to find approximate solutions to instances of quadratic unconstrained binary optimisation. The algorithm can be seen as an analogue of quantum annealing under the restriction of a product state space, where…

Quantum Physics · Physics 2023-02-14 Joseph Bowles , Alexandre Dauphin , Patrick Huembeli , José Martinez , Antonio Acín

We propose an algorithm-independent framework to equip existing optimization methods with primal-dual certificates. Such certificates and corresponding rate of convergence guarantees are important for practitioners to diagnose progress, in…

Machine Learning · Computer Science 2016-06-06 Celestine Dünner , Simone Forte , Martin Takáč , Martin Jaggi

Quantum computing promises substantial speedups by exploiting quantum mechanical phenomena such as superposition and entanglement. Corresponding design methods require efficient means of representation and manipulation of quantum…

Quantum Physics · Physics 2023-11-15 Alwin Zulehner , Stefan Hillmich , Robert Wille

We design, implement, and evaluate GPU-based algorithms for the maximum cardinality matching problem in bipartite graphs. Such algorithms have a variety of applications in computer science, scientific computing, bioinformatics, and other…

Distributed, Parallel, and Cluster Computing · Computer Science 2013-03-07 Mehmet Deveci , Kamer Kaya , Bora Ucar , Umit V. Catalyurek

The paper studies a distributed constrained optimization problem, where multiple agents connected in a network collectively minimize the sum of individual objective functions subject to a global constraint being an intersection of the local…

Optimization and Control · Mathematics 2016-03-08 Jinlong Lei , Han-Fu Chen , Hai-Tao Fang

This paper presents a new canonical duality methodology for solving general nonlinear dynamical systems. Instead of the conventional iterative methods, the discretized nonlinear system is first formulated as a global optimization problem…

Optimization and Control · Mathematics 2016-08-24 Vittorio Latorre , David Yang Gao

In this paper, we consider multi-objective optimization problems with a sparsity constraint on the vector of variables. For this class of problems, inspired by the homonymous necessary optimality condition for sparse single-objective…

Optimization and Control · Mathematics 2024-03-07 Matteo Lapucci , Pierluigi Mansueto

This paper suggests two novel ideas to develop new proximal variable-metric methods for solving a class of composite convex optimization problems. The first idea is a new parameterization of the optimality condition which allows us to…

Optimization and Control · Mathematics 2018-12-14 Quoc Tran-Dinh , Liang Ling , Kim-Chuan Toh

We consider the task of training machine learning models with data-dependent constraints. Such constraints often arise as empirical versions of expected value constraints that enforce fairness or stability goals. We reformulate…

Machine Learning · Statistics 2023-01-18 Songkai Xue , Yuekai Sun , Mikhail Yurochkin

We propose a stochastic variance reduced optimization algorithm for solving sparse learning problems with cardinality constraints. Sufficient conditions are provided, under which the proposed algorithm enjoys strong linear convergence…

Machine Learning · Computer Science 2017-12-27 Xingguo Li , Raman Arora , Han Liu , Jarvis Haupt , Tuo Zhao

This paper is concerned with the study of constrained statistical learning problems, the unconstrained version of which are at the core of virtually all of modern information processing. Accounting for constraints, however, is paramount to…

Machine Learning · Computer Science 2020-02-14 Luiz F. O. Chamon , Santiago Paternain , Miguel Calvo-Fullana , Alejandro Ribeiro

In semidefinite programming the dual may fail to attain its optimal value and there could be a duality gap, i.e., the primal and dual optimal values may differ. In a striking paper, Ramana proposed a polynomial size extended dual that does…

Optimization and Control · Mathematics 2022-09-08 Bruno F. Lourenço , Gábor Pataki
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